CID 12399798

80547-86-0

Structural Information

Molecular Formula
C9H10O3
SMILES
CC1=CC(=CC(=C1O)O)C(=O)C
InChI
InChI=1S/C9H10O3/c1-5-3-7(6(2)10)4-8(11)9(5)12/h3-4,11-12H,1-2H3
InChIKey
UGPCNWVQKWIOAC-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxy-5-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

166.06299 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07027 131.4
[M+Na]+ 189.05221 140.8
[M-H]- 165.05571 133.5
[M+NH4]+ 184.09681 151.4
[M+K]+ 205.02615 138.7
[M+H-H2O]+ 149.06025 126.9
[M+HCOO]- 211.06119 152.9
[M+CH3COO]- 225.07684 175.7
[M+Na-2H]- 187.03766 135.5
[M]+ 166.06244 131.8
[M]- 166.06354 131.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe